Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90986607

Structure

InChI Key GUIDAPPCHUNALD-UHFFFAOYSA-N
Smiles O=C(OCC)CC(=O)CCCCCCCCC
InChI
InChI=1/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O3
Molecular Weight 242.19
AlogP 3.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 43.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 67342-99-8
NORMAN SUSDAT
PubChem 3017756